REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2qfd_1_A DATA FIRST_RESID 803 DATA SEQUENCE KENKKLLCRK CKALACYTAD VRVIEECHYT VLGDAFKECF VSRPHPKPKQ DATA SEQUENCE FSSFEKRAKI FCARQNCSHD WGIHVKYKTF EIPVIKIESF VVEDIATGVQ DATA SEQUENCE TLYSKWKDFH FEKIPFDPAE M VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 803 K HA 0.000 nan 4.320 nan 0.000 0.191 803 K C 0.000 176.648 176.600 0.080 0.000 0.988 803 K CA 0.000 56.337 56.287 0.083 0.000 0.838 803 K CB 0.000 32.568 32.500 0.113 0.000 1.064 804 E N 1.761 122.013 120.200 0.086 0.000 2.349 804 E HA 0.270 4.620 4.350 0.001 0.000 0.265 804 E C -0.123 176.529 176.600 0.088 0.000 1.064 804 E CA -0.523 55.922 56.400 0.075 0.000 0.886 804 E CB 0.368 30.110 29.700 0.070 0.000 1.036 804 E HN 0.298 nan 8.360 nan 0.000 0.413 805 N N 1.763 120.507 118.700 0.074 0.000 2.407 805 N HA -0.042 4.698 4.740 0.001 0.000 0.250 805 N C -0.944 174.639 175.510 0.122 0.000 1.236 805 N CA 0.600 53.703 53.050 0.088 0.000 0.879 805 N CB 0.403 38.930 38.487 0.066 0.000 1.088 805 N HN 0.305 nan 8.380 nan 0.000 0.450 806 K N 1.794 122.267 120.400 0.122 0.000 2.433 806 K HA 0.413 4.734 4.320 0.001 0.000 0.252 806 K C -0.750 175.879 176.600 0.048 0.000 1.015 806 K CA -0.883 55.471 56.287 0.111 0.000 0.860 806 K CB 1.698 34.277 32.500 0.132 0.000 1.359 806 K HN 0.425 nan 8.250 nan 0.000 0.452 807 K N 1.076 121.453 120.400 -0.039 0.000 2.138 807 K HA 0.438 4.759 4.320 0.001 0.000 0.263 807 K C -1.072 175.404 176.600 -0.207 0.000 0.965 807 K CA -0.780 55.368 56.287 -0.232 0.000 0.868 807 K CB 0.925 33.301 32.500 -0.207 0.000 1.083 807 K HN 0.133 nan 8.250 nan 0.000 0.443 808 L N 3.867 124.909 121.223 -0.301 0.000 2.305 808 L HA 0.453 4.794 4.340 0.001 0.000 0.284 808 L C -0.994 175.769 176.870 -0.178 0.000 1.013 808 L CA -0.182 54.490 54.840 -0.279 0.000 0.819 808 L CB 1.109 42.850 42.059 -0.531 0.000 1.227 808 L HN 0.418 nan 8.230 nan 0.000 0.417 809 L N 2.056 123.258 121.223 -0.035 0.000 2.342 809 L HA 0.496 4.837 4.340 0.001 0.000 0.271 809 L C -0.074 176.881 176.870 0.141 0.000 1.008 809 L CA -0.808 54.057 54.840 0.041 0.000 0.818 809 L CB 1.929 43.993 42.059 0.007 0.000 1.296 809 L HN 0.576 nan 8.230 nan 0.000 0.427 810 C N 2.095 121.499 119.300 0.173 0.000 2.592 810 C HA 0.006 4.467 4.460 0.001 0.000 0.408 810 C C 2.095 177.107 174.990 0.038 0.000 1.436 810 C CA -0.160 58.954 59.018 0.159 0.000 1.595 810 C CB -0.279 27.716 27.740 0.425 0.000 2.487 810 C HN 0.937 nan 8.230 nan 0.000 0.610 811 R N 3.540 124.001 120.500 -0.066 0.000 2.103 811 R HA -0.172 4.168 4.340 0.001 0.000 0.242 811 R C 2.246 178.450 176.300 -0.160 0.000 1.142 811 R CA 2.509 58.544 56.100 -0.110 0.000 0.960 811 R CB -0.199 30.037 30.300 -0.107 0.000 0.858 811 R HN 0.883 nan 8.270 nan 0.000 0.439 812 K N -0.782 119.454 120.400 -0.273 0.000 2.067 812 K HA -0.089 4.232 4.320 0.001 0.000 0.203 812 K C 1.965 178.513 176.600 -0.087 0.000 1.048 812 K CA 1.443 57.574 56.287 -0.259 0.000 0.954 812 K CB -0.046 32.184 32.500 -0.450 0.000 0.737 812 K HN 0.485 nan 8.250 nan 0.000 0.444 813 C N -0.146 119.154 119.300 0.000 0.000 2.865 813 C HA 0.394 4.854 4.460 0.001 0.000 0.280 813 C C 0.439 175.460 174.990 0.051 0.000 1.255 813 C CA -0.335 58.706 59.018 0.038 0.000 1.705 813 C CB 0.356 28.144 27.740 0.080 0.000 2.080 813 C HN 0.477 nan 8.230 nan 0.000 0.591 814 K N -0.032 120.405 120.400 0.062 0.000 3.553 814 K HA -0.159 4.161 4.320 0.001 0.000 0.303 814 K C 0.488 177.137 176.600 0.082 0.000 1.327 814 K CA 1.199 57.518 56.287 0.053 0.000 0.983 814 K CB -2.651 29.862 32.500 0.022 0.000 1.275 814 K HN 1.004 nan 8.250 nan 0.000 0.453 815 A N 1.346 124.246 122.820 0.134 0.000 2.483 815 A HA 0.283 4.604 4.320 0.001 0.000 0.238 815 A C 0.566 178.240 177.584 0.150 0.000 1.070 815 A CA -0.165 51.961 52.037 0.150 0.000 0.770 815 A CB 0.213 19.336 19.000 0.204 0.000 1.008 815 A HN 0.298 nan 8.150 nan 0.000 0.497 816 L N 2.509 123.796 121.223 0.106 0.000 2.477 816 L HA 0.408 4.748 4.340 0.001 0.000 0.272 816 L C 0.983 177.926 176.870 0.122 0.000 1.157 816 L CA 1.108 55.975 54.840 0.046 0.000 0.889 816 L CB 0.285 42.350 42.059 0.011 0.000 1.158 816 L HN 0.791 nan 8.230 nan 0.000 0.473 817 A N 4.861 127.717 122.820 0.060 0.000 1.884 817 A HA 0.363 4.684 4.320 0.001 0.000 0.212 817 A C 0.822 178.521 177.584 0.191 0.000 1.265 817 A CA 0.872 53.014 52.037 0.175 0.000 0.626 817 A CB -0.398 18.518 19.000 -0.139 0.000 0.943 817 A HN 0.988 nan 8.150 nan 0.000 0.466 818 C N -5.260 113.952 119.300 -0.147 0.000 3.272 818 C HA 0.779 5.239 4.460 0.001 0.000 0.363 818 C C -1.377 173.352 174.990 -0.435 0.000 1.514 818 C CA -1.566 57.346 59.018 -0.176 0.000 1.185 818 C CB -0.078 27.489 27.740 -0.287 0.000 1.716 818 C HN 0.439 nan 8.230 nan 0.000 0.440 819 Y N 0.459 120.691 120.300 -0.113 0.000 2.509 819 Y HA 0.511 5.061 4.550 0.001 0.000 0.341 819 Y C 2.000 177.796 175.900 -0.173 0.000 1.038 819 Y CA 0.320 58.353 58.100 -0.110 0.000 1.089 819 Y CB 1.908 40.334 38.460 -0.056 0.000 1.241 819 Y HN 0.922 nan 8.280 nan 0.000 0.468 820 T N -2.199 112.320 114.554 -0.059 0.000 2.849 820 T HA -0.218 4.132 4.350 0.001 0.000 0.270 820 T C 1.899 176.550 174.700 -0.081 0.000 1.066 820 T CA 1.243 63.193 62.100 -0.251 0.000 1.130 820 T CB -0.393 68.245 68.868 -0.384 0.000 0.864 820 T HN 0.704 nan 8.240 nan 0.000 0.481 821 A N 2.456 125.292 122.820 0.026 0.000 1.972 821 A HA -0.098 4.222 4.320 0.001 0.000 0.219 821 A C 2.114 179.705 177.584 0.010 0.000 1.169 821 A CA 1.565 53.619 52.037 0.028 0.000 0.635 821 A CB -0.551 18.458 19.000 0.014 0.000 0.810 821 A HN 0.558 nan 8.150 nan 0.000 0.446 822 D N -0.261 120.145 120.400 0.010 0.000 2.277 822 D HA 0.048 4.689 4.640 0.001 0.000 0.208 822 D C 0.665 176.923 176.300 -0.070 0.000 0.962 822 D CA 0.281 54.269 54.000 -0.020 0.000 0.865 822 D CB -0.392 40.403 40.800 -0.010 0.000 0.939 822 D HN 0.211 nan 8.370 nan 0.000 0.510 823 V N 1.963 121.827 119.914 -0.084 0.000 2.843 823 V HA 0.096 4.216 4.120 0.001 0.000 0.305 823 V C 0.716 176.796 176.094 -0.024 0.000 1.065 823 V CA 0.139 62.391 62.300 -0.081 0.000 1.116 823 V CB 0.925 32.717 31.823 -0.052 0.000 0.968 823 V HN 0.040 nan 8.190 nan 0.000 0.487 824 R N 2.225 122.679 120.500 -0.077 0.000 2.771 824 R HA 0.621 4.962 4.340 0.001 0.000 0.274 824 R C -1.561 174.587 176.300 -0.254 0.000 0.987 824 R CA -0.740 55.306 56.100 -0.089 0.000 0.908 824 R CB 2.186 32.490 30.300 0.008 0.000 1.213 824 R HN 0.441 nan 8.270 nan 0.000 0.468 825 V N 3.966 123.695 119.914 -0.309 0.000 2.370 825 V HA 0.499 4.619 4.120 0.001 0.000 0.283 825 V C 0.355 176.224 176.094 -0.375 0.000 1.023 825 V CA -0.624 61.338 62.300 -0.563 0.000 0.857 825 V CB 1.549 32.996 31.823 -0.626 0.000 0.985 825 V HN 0.524 nan 8.190 nan 0.000 0.443 826 I N 4.251 124.544 120.570 -0.461 0.000 2.354 826 I HA 0.418 4.588 4.170 0.001 0.000 0.292 826 I C 0.496 176.473 176.117 -0.235 0.000 0.989 826 I CA -0.366 60.691 61.300 -0.405 0.000 1.188 826 I CB 1.332 38.887 38.000 -0.742 0.000 1.342 826 I HN 0.670 nan 8.210 nan 0.000 0.457 827 E N 5.228 125.355 120.200 -0.121 0.000 2.586 827 E HA -0.270 4.081 4.350 0.001 0.000 0.259 827 E C 0.399 176.917 176.600 -0.136 0.000 1.107 827 E CA 1.098 57.469 56.400 -0.048 0.000 0.754 827 E CB -1.409 28.328 29.700 0.062 0.000 1.335 827 E HN 0.924 nan 8.360 nan 0.000 0.411 828 E N -3.449 116.633 120.200 -0.197 0.000 3.912 828 E HA -0.362 3.988 4.350 0.001 0.000 0.335 828 E C 1.034 177.467 176.600 -0.278 0.000 0.654 828 E CA 1.701 57.969 56.400 -0.218 0.000 1.177 828 E CB -2.033 27.594 29.700 -0.122 0.000 1.650 828 E HN 0.743 nan 8.360 nan 0.000 0.430 829 C N -1.912 117.166 119.300 -0.369 0.000 3.911 829 C HA 0.374 4.835 4.460 0.001 0.000 0.318 829 C C 0.448 175.175 174.990 -0.438 0.000 1.643 829 C CA -0.577 58.246 59.018 -0.325 0.000 1.845 829 C CB -0.597 26.968 27.740 -0.292 0.000 2.981 829 C HN 0.257 nan 8.230 nan 0.000 0.656 830 H N 0.122 119.005 119.070 -0.312 0.000 2.481 830 H HA 0.568 5.124 4.556 0.001 0.000 0.333 830 H C -1.396 173.560 175.328 -0.619 0.000 1.066 830 H CA -0.138 55.747 56.048 -0.271 0.000 1.209 830 H CB 0.867 30.542 29.762 -0.145 0.000 1.445 830 H HN 0.310 nan 8.280 nan 0.000 0.488 831 Y N 1.584 121.619 120.300 -0.440 0.000 2.331 831 Y HA 0.316 4.866 4.550 0.000 0.000 0.338 831 Y C 0.701 176.360 175.900 -0.402 0.000 0.976 831 Y CA -0.520 57.226 58.100 -0.589 0.000 1.137 831 Y CB 1.814 39.525 38.460 -1.248 0.000 1.172 831 Y HN 0.538 nan 8.280 nan 0.000 0.478 832 T N 2.315 116.693 114.554 -0.293 0.000 2.940 832 T HA 0.790 5.140 4.350 0.001 0.000 0.288 832 T C -1.328 173.235 174.700 -0.227 0.000 1.045 832 T CA -0.604 61.338 62.100 -0.263 0.000 1.018 832 T CB 0.971 69.654 68.868 -0.308 0.000 1.151 832 T HN 0.315 nan 8.240 nan 0.000 0.529 833 V N 3.850 123.626 119.914 -0.231 0.000 2.483 833 V HA 0.468 4.588 4.120 0.001 0.000 0.297 833 V C -0.143 175.915 176.094 -0.060 0.000 1.027 833 V CA -0.831 61.293 62.300 -0.292 0.000 0.855 833 V CB 1.483 32.768 31.823 -0.897 0.000 0.995 833 V HN 0.754 nan 8.190 nan 0.000 0.424 834 L N 4.006 125.215 121.223 -0.023 0.000 2.439 834 L HA 0.879 5.219 4.340 0.001 0.000 0.261 834 L C 0.870 177.808 176.870 0.115 0.000 1.153 834 L CA 0.162 55.034 54.840 0.053 0.000 0.808 834 L CB 1.044 43.107 42.059 0.006 0.000 1.126 834 L HN 0.924 nan 8.230 nan 0.000 0.460 835 G N 1.261 110.144 108.800 0.140 0.000 2.629 835 G HA2 -0.146 3.815 3.960 0.001 0.000 0.686 835 G HA3 -0.146 3.815 3.960 0.001 0.000 0.686 835 G C -0.269 174.757 174.900 0.211 0.000 1.232 835 G CA -0.507 44.688 45.100 0.158 0.000 0.803 835 G HN 0.659 nan 8.290 nan 0.000 0.638 836 D N 0.301 120.794 120.400 0.155 0.000 2.249 836 D HA 0.108 4.749 4.640 0.001 0.000 0.205 836 D C 2.690 179.072 176.300 0.138 0.000 0.962 836 D CA 1.429 55.509 54.000 0.132 0.000 0.860 836 D CB -0.135 40.716 40.800 0.084 0.000 0.955 836 D HN 0.791 nan 8.370 nan 0.000 0.505 837 A N 0.892 123.811 122.820 0.165 0.000 1.908 837 A HA -0.205 4.115 4.320 0.001 0.000 0.218 837 A C 2.010 179.737 177.584 0.238 0.000 1.181 837 A CA 0.975 53.117 52.037 0.175 0.000 0.627 837 A CB -0.956 18.160 19.000 0.193 0.000 0.818 837 A HN 0.226 nan 8.150 nan 0.000 0.445 838 F N 1.631 121.686 119.950 0.175 0.000 2.216 838 F HA -0.112 4.416 4.527 0.001 0.000 0.300 838 F C 2.153 178.139 175.800 0.311 0.000 1.085 838 F CA 1.788 59.946 58.000 0.264 0.000 1.326 838 F CB -0.019 39.145 39.000 0.273 0.000 1.027 838 F HN 0.331 nan 8.300 nan 0.000 0.497 839 K N -0.233 120.215 120.400 0.080 0.000 2.569 839 K HA -0.017 4.304 4.320 0.001 0.000 0.193 839 K C 0.532 176.890 176.600 -0.403 0.000 1.026 839 K CA 0.590 56.697 56.287 -0.300 0.000 1.093 839 K CB -0.218 32.230 32.500 -0.086 0.000 0.849 839 K HN 0.255 nan 8.250 nan 0.000 0.509 840 E N 0.196 120.274 120.200 -0.203 0.000 2.460 840 E HA 0.042 4.393 4.350 0.001 0.000 0.200 840 E C 1.168 177.674 176.600 -0.158 0.000 1.011 840 E CA 0.265 56.573 56.400 -0.154 0.000 0.912 840 E CB 0.149 29.828 29.700 -0.035 0.000 0.953 840 E HN 0.378 nan 8.360 nan 0.000 0.494 841 C N 0.472 119.670 119.300 -0.169 0.000 2.674 841 C HA 0.249 4.710 4.460 0.001 0.000 0.276 841 C C 0.944 175.839 174.990 -0.159 0.000 1.300 841 C CA -0.547 58.453 59.018 -0.030 0.000 1.732 841 C CB -1.037 26.866 27.740 0.272 0.000 2.076 841 C HN 0.288 nan 8.230 nan 0.000 0.548 842 F N 0.693 120.443 119.950 -0.333 0.000 2.598 842 F HA 0.847 5.374 4.527 0.000 0.000 0.327 842 F C -0.526 175.151 175.800 -0.204 0.000 1.057 842 F CA -1.304 56.459 58.000 -0.395 0.000 0.957 842 F CB 0.670 39.469 39.000 -0.336 0.000 1.278 842 F HN -0.100 nan 8.300 nan 0.000 0.484 843 V N -1.012 118.929 119.914 0.044 0.000 3.019 843 V HA 0.805 4.925 4.120 0.001 0.000 0.317 843 V C -0.595 175.682 176.094 0.304 0.000 1.094 843 V CA -0.889 61.431 62.300 0.033 0.000 1.000 843 V CB 1.229 33.047 31.823 -0.008 0.000 1.060 843 V HN 0.912 nan 8.190 nan 0.000 0.443 844 S N 1.096 116.919 115.700 0.205 0.000 2.482 844 S HA 0.712 5.182 4.470 0.001 0.000 0.303 844 S C -0.550 174.161 174.600 0.184 0.000 1.091 844 S CA -0.765 57.579 58.200 0.240 0.000 1.057 844 S CB 1.342 64.621 63.200 0.132 0.000 1.031 844 S HN 0.750 nan 8.310 nan 0.000 0.485 845 R N 2.198 122.856 120.500 0.263 0.000 2.476 845 R HA 0.410 4.751 4.340 0.001 0.000 0.305 845 R C -2.932 173.478 176.300 0.183 0.000 0.965 845 R CA -2.075 54.136 56.100 0.185 0.000 0.867 845 R CB 1.548 31.950 30.300 0.171 0.000 1.176 845 R HN 0.342 nan 8.270 nan 0.000 0.447 846 P HA -0.118 nan 4.420 nan 0.000 0.267 846 P C -0.923 176.495 177.300 0.196 0.000 1.201 846 P CA 0.271 63.458 63.100 0.146 0.000 0.775 846 P CB 0.464 32.225 31.700 0.102 0.000 0.854 847 H N 4.259 123.391 119.070 0.103 0.000 2.511 847 H HA 0.234 4.790 4.556 0.001 0.000 0.328 847 H C -1.554 173.823 175.328 0.081 0.000 1.044 847 H CA -2.497 53.613 56.048 0.103 0.000 1.212 847 H CB 0.996 30.829 29.762 0.118 0.000 1.428 847 H HN 0.276 nan 8.280 nan 0.000 0.483 848 P HA -0.088 nan 4.420 nan 0.000 0.217 848 P C -0.065 177.310 177.300 0.125 0.000 1.150 848 P CA 0.916 64.158 63.100 0.237 0.000 0.832 848 P CB 0.844 32.660 31.700 0.192 0.000 0.787 849 K N 0.416 120.856 120.400 0.067 0.000 2.679 849 K HA 0.273 4.594 4.320 0.001 0.000 0.188 849 K C -2.236 173.945 176.600 -0.698 0.000 1.055 849 K CA -2.364 53.817 56.287 -0.176 0.000 1.006 849 K CB 1.182 33.683 32.500 0.003 0.000 1.317 849 K HN -0.046 nan 8.250 nan 0.000 0.584 850 P HA -0.018 nan 4.420 nan 0.000 0.313 850 P C -0.556 176.599 177.300 -0.242 0.000 1.332 850 P CA -0.095 62.713 63.100 -0.487 0.000 0.777 850 P CB 0.549 32.176 31.700 -0.120 0.000 1.599 851 K N -2.712 117.644 120.400 -0.073 0.000 2.495 851 K HA 0.302 4.623 4.320 0.001 0.000 0.268 851 K C -0.714 175.820 176.600 -0.111 0.000 1.008 851 K CA -0.514 55.675 56.287 -0.163 0.000 0.882 851 K CB 1.466 33.749 32.500 -0.361 0.000 1.443 851 K HN 0.231 nan 8.250 nan 0.000 0.447 852 Q N 2.166 121.843 119.800 -0.205 0.000 2.842 852 Q HA 0.316 4.657 4.340 0.001 0.000 0.323 852 Q C -0.982 174.936 176.000 -0.137 0.000 1.111 852 Q CA -0.483 55.267 55.803 -0.090 0.000 1.047 852 Q CB 0.002 28.701 28.738 -0.065 0.000 1.280 852 Q HN 0.440 nan 8.270 nan 0.000 0.475 853 F N -0.295 119.603 119.950 -0.088 0.000 2.657 853 F HA -0.154 4.374 4.527 0.001 0.000 0.347 853 F C 1.861 177.493 175.800 -0.280 0.000 1.180 853 F CA 0.815 58.670 58.000 -0.241 0.000 1.383 853 F CB 0.580 39.276 39.000 -0.507 0.000 1.077 853 F HN 0.379 nan 8.300 nan 0.000 0.622 854 S N 0.036 115.671 115.700 -0.110 0.000 2.368 854 S HA -0.158 4.312 4.470 0.001 0.000 0.224 854 S C 1.673 176.199 174.600 -0.123 0.000 1.029 854 S CA 1.345 59.487 58.200 -0.098 0.000 0.988 854 S CB -0.366 62.803 63.200 -0.051 0.000 0.838 854 S HN 0.703 nan 8.310 nan 0.000 0.462 855 S N 0.550 116.088 115.700 -0.270 0.000 2.539 855 S HA 0.474 4.944 4.470 0.001 0.000 0.221 855 S C 0.105 174.707 174.600 0.003 0.000 0.987 855 S CA -0.840 57.295 58.200 -0.107 0.000 0.929 855 S CB -0.372 62.859 63.200 0.052 0.000 0.832 855 S HN 0.590 nan 8.310 nan 0.000 0.492 856 F N -0.757 119.259 119.950 0.111 0.000 2.741 856 F HA 0.691 5.218 4.527 0.001 0.000 0.313 856 F C -0.863 174.993 175.800 0.092 0.000 1.153 856 F CA -1.283 56.764 58.000 0.078 0.000 0.931 856 F CB 0.963 39.981 39.000 0.030 0.000 1.335 856 F HN -0.066 nan 8.300 nan 0.000 0.460 857 E N 2.080 122.519 120.200 0.399 0.000 2.134 857 E HA 0.203 4.553 4.350 0.001 0.000 0.278 857 E C -1.230 175.544 176.600 0.289 0.000 0.959 857 E CA -0.819 55.758 56.400 0.294 0.000 0.783 857 E CB 1.410 31.213 29.700 0.172 0.000 1.095 857 E HN 0.655 nan 8.360 nan 0.000 0.399 858 K N 4.783 125.394 120.400 0.353 0.000 2.316 858 K HA 0.143 4.464 4.320 0.001 0.000 0.289 858 K C 0.539 177.253 176.600 0.190 0.000 1.070 858 K CA -0.039 56.410 56.287 0.270 0.000 0.928 858 K CB 0.558 33.356 32.500 0.497 0.000 1.039 858 K HN 0.569 nan 8.250 nan 0.000 0.480 859 R N 2.201 122.796 120.500 0.157 0.000 2.225 859 R HA 0.219 4.559 4.340 0.001 0.000 0.194 859 R C -0.145 176.263 176.300 0.181 0.000 0.957 859 R CA 0.307 56.498 56.100 0.152 0.000 1.042 859 R CB 0.891 31.275 30.300 0.141 0.000 1.004 859 R HN 0.639 nan 8.270 nan 0.000 0.509 860 A N 0.476 123.414 122.820 0.196 0.000 2.515 860 A HA 0.431 4.752 4.320 0.001 0.000 0.292 860 A C -1.591 176.090 177.584 0.162 0.000 1.065 860 A CA -0.838 51.327 52.037 0.213 0.000 0.641 860 A CB 1.070 20.182 19.000 0.187 0.000 1.306 860 A HN -0.023 nan 8.150 nan 0.000 0.441 861 K N 0.338 120.815 120.400 0.128 0.000 2.098 861 K HA 0.696 5.016 4.320 0.001 0.000 0.258 861 K C -0.595 175.909 176.600 -0.160 0.000 0.973 861 K CA -0.350 55.888 56.287 -0.081 0.000 0.898 861 K CB 1.588 33.986 32.500 -0.169 0.000 1.057 861 K HN 0.671 nan 8.250 nan 0.000 0.447 862 I N -1.115 119.209 120.570 -0.411 0.000 2.646 862 I HA 0.613 4.783 4.170 0.001 0.000 0.299 862 I C -1.163 174.580 176.117 -0.623 0.000 1.036 862 I CA -0.906 60.257 61.300 -0.228 0.000 1.074 862 I CB 1.141 39.067 38.000 -0.123 0.000 1.258 862 I HN 0.318 nan 8.210 nan 0.000 0.430 863 F N 3.241 123.108 119.950 -0.138 0.000 2.613 863 F HA 0.445 4.973 4.527 0.001 0.000 0.314 863 F C 0.133 175.476 175.800 -0.761 0.000 1.075 863 F CA -1.229 56.522 58.000 -0.415 0.000 0.945 863 F CB 1.133 39.993 39.000 -0.232 0.000 1.310 863 F HN 0.673 nan 8.300 nan 0.000 0.467 864 C N 2.413 121.111 119.300 -1.004 0.000 2.517 864 C HA 0.373 4.834 4.460 0.001 0.000 0.403 864 C C 1.718 176.500 174.990 -0.346 0.000 1.467 864 C CA 0.208 58.644 59.018 -0.971 0.000 1.542 864 C CB -1.214 26.358 27.740 -0.281 0.000 2.482 864 C HN 0.950 nan 8.230 nan 0.000 0.610 865 A N 5.639 128.289 122.820 -0.283 0.000 2.125 865 A HA -0.033 4.287 4.320 0.001 0.000 0.219 865 A C 1.420 178.954 177.584 -0.083 0.000 1.156 865 A CA 0.876 52.823 52.037 -0.150 0.000 0.671 865 A CB -0.333 18.578 19.000 -0.147 0.000 0.794 865 A HN 0.914 nan 8.150 nan 0.000 0.459 866 R N 0.276 120.750 120.500 -0.044 0.000 2.758 866 R HA 0.072 4.412 4.340 0.001 0.000 0.263 866 R C 0.542 176.832 176.300 -0.016 0.000 1.010 866 R CA 0.306 56.405 56.100 -0.001 0.000 1.114 866 R CB 0.031 30.362 30.300 0.051 0.000 0.985 866 R HN 0.620 nan 8.270 nan 0.000 0.439 867 Q N 2.243 122.037 119.800 -0.010 0.000 2.304 867 Q HA 0.011 4.351 4.340 0.001 0.000 0.260 867 Q C -0.420 175.574 176.000 -0.011 0.000 0.965 867 Q CA -0.002 55.791 55.803 -0.017 0.000 0.898 867 Q CB 0.482 29.211 28.738 -0.015 0.000 1.196 867 Q HN 0.631 nan 8.270 nan 0.000 0.402 868 N N 1.452 120.140 118.700 -0.020 0.000 2.878 868 N HA -0.246 4.494 4.740 0.001 0.000 0.247 868 N C -0.072 175.435 175.510 -0.005 0.000 1.021 868 N CA 1.068 54.109 53.050 -0.015 0.000 0.873 868 N CB -1.803 36.678 38.487 -0.010 0.000 1.128 868 N HN 0.648 nan 8.380 nan 0.000 0.571 869 C N -0.098 119.204 119.300 0.003 0.000 3.043 869 C HA 0.294 4.754 4.460 0.001 0.000 0.242 869 C C 1.131 176.150 174.990 0.048 0.000 2.098 869 C CA 1.436 60.474 59.018 0.032 0.000 1.560 869 C CB -0.299 27.478 27.740 0.061 0.000 1.342 869 C HN 0.556 nan 8.230 nan 0.000 0.781 870 S N 1.436 117.154 115.700 0.030 0.000 3.706 870 S HA -0.218 4.253 4.470 0.001 0.000 0.363 870 S C -0.415 174.315 174.600 0.216 0.000 0.999 870 S CA 0.917 59.135 58.200 0.030 0.000 1.143 870 S CB -1.944 61.193 63.200 -0.105 0.000 0.902 870 S HN 0.865 nan 8.310 nan 0.000 0.476 871 H N 2.116 121.244 119.070 0.096 0.000 2.582 871 H HA 0.356 4.912 4.556 0.001 0.000 0.345 871 H C 0.175 175.603 175.328 0.166 0.000 1.104 871 H CA -0.270 55.876 56.048 0.163 0.000 1.390 871 H CB 0.594 30.481 29.762 0.209 0.000 1.461 871 H HN 0.322 nan 8.280 nan 0.000 0.551 872 D N 3.401 123.688 120.400 -0.189 0.000 2.401 872 D HA -0.100 4.540 4.640 0.001 0.000 0.254 872 D C -0.100 176.083 176.300 -0.195 0.000 1.192 872 D CA 0.139 53.946 54.000 -0.322 0.000 0.885 872 D CB 0.412 41.058 40.800 -0.256 0.000 1.147 872 D HN 0.619 nan 8.370 nan 0.000 0.478 873 W N 3.098 124.166 121.300 -0.387 0.000 2.901 873 W HA 0.273 4.934 4.660 0.001 0.000 0.281 873 W C 1.100 177.575 176.519 -0.074 0.000 1.167 873 W CA 0.212 57.434 57.345 -0.204 0.000 1.506 873 W CB 0.373 29.882 29.460 0.082 0.000 0.985 873 W HN 0.652 nan 8.180 nan 0.000 0.590 874 G N 0.330 109.154 108.800 0.040 0.000 2.491 874 G HA2 0.253 4.213 3.960 0.001 0.000 0.183 874 G HA3 0.253 4.213 3.960 0.001 0.000 0.183 874 G C -1.178 173.670 174.900 -0.087 0.000 1.221 874 G CA -0.249 44.861 45.100 0.016 0.000 0.996 874 G HN 0.096 nan 8.290 nan 0.000 0.474 875 I N -2.971 117.539 120.570 -0.100 0.000 3.264 875 I HA 0.785 4.955 4.170 0.001 0.000 0.315 875 I C -1.086 174.935 176.117 -0.159 0.000 1.154 875 I CA -1.154 60.083 61.300 -0.105 0.000 0.962 875 I CB 2.559 40.501 38.000 -0.098 0.000 1.265 875 I HN 0.596 nan 8.210 nan 0.000 0.463 876 H N 2.109 121.099 119.070 -0.134 0.000 2.589 876 H HA 0.705 5.261 4.556 0.001 0.000 0.335 876 H C -1.328 173.920 175.328 -0.132 0.000 1.019 876 H CA -0.324 55.652 56.048 -0.121 0.000 1.213 876 H CB 2.118 31.881 29.762 0.002 0.000 1.472 876 H HN 0.687 nan 8.280 nan 0.000 0.508 877 V N 2.001 121.748 119.914 -0.279 0.000 3.155 877 V HA 0.561 4.682 4.120 0.001 0.000 0.313 877 V C -0.651 175.411 176.094 -0.052 0.000 1.162 877 V CA -1.152 61.029 62.300 -0.198 0.000 1.048 877 V CB 2.359 33.812 31.823 -0.618 0.000 1.092 877 V HN 0.642 nan 8.190 nan 0.000 0.447 878 K N 1.402 121.833 120.400 0.052 0.000 2.316 878 K HA 0.436 4.757 4.320 0.001 0.000 0.267 878 K C -1.986 174.718 176.600 0.174 0.000 1.025 878 K CA -0.604 55.751 56.287 0.113 0.000 0.896 878 K CB 0.962 33.525 32.500 0.105 0.000 1.124 878 K HN 0.838 nan 8.250 nan 0.000 0.451 879 Y N 5.977 126.298 120.300 0.035 0.000 2.334 879 Y HA 0.207 4.758 4.550 0.001 0.000 0.336 879 Y C 0.191 176.165 175.900 0.123 0.000 0.960 879 Y CA -0.173 57.967 58.100 0.066 0.000 1.164 879 Y CB 0.546 38.947 38.460 -0.098 0.000 1.155 879 Y HN 0.875 nan 8.280 nan 0.000 0.478 880 K N 1.007 121.185 120.400 -0.369 0.000 2.081 880 K HA -0.296 4.025 4.320 0.001 0.000 0.150 880 K C 0.610 177.061 176.600 -0.249 0.000 0.905 880 K CA 2.423 58.505 56.287 -0.343 0.000 0.333 880 K CB -1.582 30.669 32.500 -0.415 0.000 0.733 880 K HN 0.743 nan 8.250 nan 0.000 0.766 881 T N -0.480 113.797 114.554 -0.460 0.000 3.215 881 T HA 0.494 4.844 4.350 0.001 0.000 0.271 881 T C -0.098 174.206 174.700 -0.660 0.000 1.012 881 T CA -0.446 61.321 62.100 -0.556 0.000 0.899 881 T CB -0.312 68.183 68.868 -0.623 0.000 1.089 881 T HN 0.211 nan 8.240 nan 0.000 0.552 882 F N 1.143 121.148 119.950 0.092 0.000 2.522 882 F HA 0.610 5.137 4.527 0.001 0.000 0.324 882 F C 0.202 176.067 175.800 0.109 0.000 1.077 882 F CA -1.403 56.676 58.000 0.132 0.000 0.944 882 F CB 1.511 40.638 39.000 0.213 0.000 1.175 882 F HN -0.086 nan 8.300 nan 0.000 0.468 883 E N 4.408 124.808 120.200 0.335 0.000 2.073 883 E HA 0.435 4.786 4.350 0.001 0.000 0.269 883 E C -0.615 176.177 176.600 0.320 0.000 0.917 883 E CA -0.168 56.419 56.400 0.311 0.000 0.757 883 E CB 1.593 31.480 29.700 0.311 0.000 1.111 883 E HN 0.665 nan 8.360 nan 0.000 0.410 884 I N -0.537 120.010 120.570 -0.037 0.000 3.042 884 I HA 0.700 4.870 4.170 0.001 0.000 0.310 884 I C -2.784 172.796 176.117 -0.896 0.000 1.117 884 I CA -2.916 58.203 61.300 -0.302 0.000 1.003 884 I CB 2.890 40.781 38.000 -0.182 0.000 1.228 884 I HN 0.027 nan 8.210 nan 0.000 0.443 885 P HA 0.342 nan 4.420 nan 0.000 0.286 885 P C -1.077 175.979 177.300 -0.406 0.000 1.261 885 P CA -0.483 62.260 63.100 -0.595 0.000 0.821 885 P CB 2.374 33.864 31.700 -0.350 0.000 1.013 886 V N 4.417 124.118 119.914 -0.355 0.000 2.524 886 V HA 0.321 4.441 4.120 0.001 0.000 0.297 886 V C 0.430 176.486 176.094 -0.063 0.000 1.035 886 V CA -0.635 61.499 62.300 -0.276 0.000 0.867 886 V CB 1.438 32.974 31.823 -0.479 0.000 1.004 886 V HN 0.450 nan 8.190 nan 0.000 0.426 887 I N 1.703 122.324 120.570 0.085 0.000 2.676 887 I HA 0.687 4.857 4.170 0.001 0.000 0.309 887 I C -0.379 176.041 176.117 0.505 0.000 0.990 887 I CA -0.887 60.595 61.300 0.302 0.000 1.168 887 I CB 1.818 40.019 38.000 0.334 0.000 1.343 887 I HN 0.412 nan 8.210 nan 0.000 0.482 888 K N 3.401 124.073 120.400 0.453 0.000 2.240 888 K HA 0.293 4.614 4.320 0.001 0.000 0.271 888 K C 0.486 177.201 176.600 0.191 0.000 1.018 888 K CA -0.628 55.862 56.287 0.339 0.000 0.874 888 K CB 2.386 34.969 32.500 0.138 0.000 1.098 888 K HN 0.599 nan 8.250 nan 0.000 0.458 889 I N 2.740 123.140 120.570 -0.284 0.000 2.423 889 I HA -0.235 3.936 4.170 0.001 0.000 0.254 889 I C 1.886 177.842 176.117 -0.268 0.000 1.151 889 I CA 1.706 62.627 61.300 -0.632 0.000 1.421 889 I CB -0.136 36.866 38.000 -1.664 0.000 1.079 889 I HN 0.737 nan 8.210 nan 0.000 0.431 890 E N -0.566 119.499 120.200 -0.224 0.000 2.472 890 E HA -0.120 4.230 4.350 0.001 0.000 0.200 890 E C 1.627 178.122 176.600 -0.175 0.000 1.046 890 E CA 0.775 57.080 56.400 -0.159 0.000 0.871 890 E CB 0.016 29.654 29.700 -0.103 0.000 0.806 890 E HN 0.454 nan 8.360 nan 0.000 0.533 891 S N -0.386 115.114 115.700 -0.333 0.000 2.556 891 S HA 0.188 4.658 4.470 0.001 0.000 0.216 891 S C -0.635 173.363 174.600 -1.003 0.000 0.970 891 S CA -0.113 57.717 58.200 -0.617 0.000 0.912 891 S CB 0.137 62.789 63.200 -0.913 0.000 0.790 891 S HN 0.129 nan 8.310 nan 0.000 0.504 892 F N -0.265 119.572 119.950 -0.188 0.000 2.640 892 F HA 0.607 5.135 4.527 0.001 0.000 0.324 892 F C -0.329 175.344 175.800 -0.211 0.000 1.077 892 F CA -1.216 56.644 58.000 -0.235 0.000 0.965 892 F CB 1.092 39.891 39.000 -0.335 0.000 1.351 892 F HN -0.365 nan 8.300 nan 0.000 0.487 893 V N 2.176 122.096 119.914 0.011 0.000 2.495 893 V HA 0.484 4.605 4.120 0.001 0.000 0.298 893 V C -0.727 175.308 176.094 -0.097 0.000 1.031 893 V CA -0.885 61.367 62.300 -0.080 0.000 0.871 893 V CB 1.756 33.536 31.823 -0.071 0.000 0.988 893 V HN 0.505 nan 8.190 nan 0.000 0.432 894 V N 4.387 124.204 119.914 -0.162 0.000 2.383 894 V HA 0.393 4.513 4.120 0.001 0.000 0.275 894 V C 0.085 176.122 176.094 -0.094 0.000 1.036 894 V CA -0.293 61.910 62.300 -0.161 0.000 0.889 894 V CB 1.388 33.042 31.823 -0.282 0.000 0.985 894 V HN 0.961 nan 8.190 nan 0.000 0.459 895 E N 3.281 123.448 120.200 -0.056 0.000 2.176 895 E HA 0.284 4.635 4.350 0.001 0.000 0.267 895 E C -1.143 175.464 176.600 0.012 0.000 0.893 895 E CA -0.770 55.614 56.400 -0.028 0.000 0.761 895 E CB 1.441 31.122 29.700 -0.032 0.000 1.133 895 E HN 0.706 nan 8.360 nan 0.000 0.409 896 D N 4.719 125.134 120.400 0.026 0.000 2.343 896 D HA 0.065 4.705 4.640 0.001 0.000 0.255 896 D C 1.175 177.502 176.300 0.046 0.000 1.187 896 D CA 0.017 54.047 54.000 0.051 0.000 0.875 896 D CB 0.743 41.573 40.800 0.050 0.000 1.136 896 D HN 0.559 nan 8.370 nan 0.000 0.469 897 I N 3.001 123.609 120.570 0.063 0.000 2.208 897 I HA -0.251 3.919 4.170 0.001 0.000 0.245 897 I C 2.055 178.202 176.117 0.050 0.000 1.097 897 I CA 1.202 62.542 61.300 0.066 0.000 1.363 897 I CB -0.170 37.887 38.000 0.095 0.000 1.051 897 I HN 0.448 nan 8.210 nan 0.000 0.413 898 A N -0.086 122.762 122.820 0.046 0.000 2.238 898 A HA 0.014 4.334 4.320 0.001 0.000 0.208 898 A C 1.836 179.438 177.584 0.029 0.000 1.177 898 A CA 1.333 53.392 52.037 0.036 0.000 0.804 898 A CB -0.639 18.382 19.000 0.035 0.000 0.823 898 A HN 0.548 nan 8.150 nan 0.000 0.482 899 T N -7.397 107.174 114.554 0.027 0.000 3.100 899 T HA 0.400 4.751 4.350 0.001 0.000 0.255 899 T C 1.455 176.163 174.700 0.013 0.000 0.893 899 T CA 1.048 63.160 62.100 0.020 0.000 0.882 899 T CB -0.038 68.842 68.868 0.020 0.000 1.266 899 T HN 1.607 nan 8.240 nan 0.000 0.528 900 G N 1.494 110.303 108.800 0.015 0.000 2.179 900 G HA2 -0.243 3.717 3.960 0.001 0.000 0.260 900 G HA3 -0.243 3.717 3.960 0.001 0.000 0.260 900 G C 0.135 175.031 174.900 -0.005 0.000 0.977 900 G CA -0.009 45.094 45.100 0.006 0.000 0.641 900 G HN 0.893 nan 8.290 nan 0.000 0.533 901 V N 1.704 121.616 119.914 -0.003 0.000 2.557 901 V HA 0.229 4.350 4.120 0.001 0.000 0.301 901 V C 0.802 176.876 176.094 -0.033 0.000 1.026 901 V CA 0.741 63.031 62.300 -0.017 0.000 1.137 901 V CB 1.092 32.910 31.823 -0.008 0.000 0.917 901 V HN 0.507 nan 8.190 nan 0.000 0.484 902 Q N 3.079 122.845 119.800 -0.056 0.000 2.274 902 Q HA 0.582 4.922 4.340 0.001 0.000 0.260 902 Q C -0.596 175.320 176.000 -0.139 0.000 0.974 902 Q CA -0.520 55.231 55.803 -0.085 0.000 0.876 902 Q CB 2.161 30.853 28.738 -0.077 0.000 1.297 902 Q HN 0.766 nan 8.270 nan 0.000 0.446 903 T N 2.293 116.727 114.554 -0.200 0.000 2.886 903 T HA 0.495 4.845 4.350 0.001 0.000 0.292 903 T C -0.580 173.856 174.700 -0.440 0.000 1.012 903 T CA -0.663 61.223 62.100 -0.356 0.000 0.982 903 T CB 0.790 69.369 68.868 -0.482 0.000 1.018 903 T HN 0.333 nan 8.240 nan 0.000 0.451 904 L N 3.536 124.480 121.223 -0.464 0.000 2.280 904 L HA 0.553 4.893 4.340 0.001 0.000 0.287 904 L C -1.062 175.515 176.870 -0.488 0.000 1.023 904 L CA -0.919 53.696 54.840 -0.374 0.000 0.819 904 L CB 0.499 42.420 42.059 -0.231 0.000 1.212 904 L HN 0.623 nan 8.230 nan 0.000 0.420 905 Y N 0.843 120.962 120.300 -0.302 0.000 2.487 905 Y HA 0.305 4.856 4.550 0.000 0.000 0.337 905 Y C 1.056 176.796 175.900 -0.266 0.000 1.076 905 Y CA -0.370 57.548 58.100 -0.304 0.000 1.115 905 Y CB 2.213 40.404 38.460 -0.449 0.000 1.235 905 Y HN 0.481 nan 8.280 nan 0.000 0.468 906 S N 0.213 115.896 115.700 -0.028 0.000 2.524 906 S HA 0.249 4.719 4.470 0.001 0.000 0.222 906 S C -0.280 174.266 174.600 -0.091 0.000 1.040 906 S CA -0.014 58.146 58.200 -0.065 0.000 0.915 906 S CB 0.244 63.425 63.200 -0.032 0.000 0.831 906 S HN 0.472 nan 8.310 nan 0.000 0.492 907 K N -0.574 119.773 120.400 -0.087 0.000 2.468 907 K HA 0.234 4.554 4.320 0.001 0.000 0.252 907 K C -0.809 175.700 176.600 -0.151 0.000 0.932 907 K CA -0.591 55.645 56.287 -0.085 0.000 0.794 907 K CB 1.357 33.870 32.500 0.021 0.000 1.241 907 K HN 0.072 nan 8.250 nan 0.000 0.428 908 W N 2.774 124.002 121.300 -0.119 0.000 2.392 908 W HA -0.170 4.490 4.660 0.000 0.000 0.279 908 W C 2.048 178.468 176.519 -0.166 0.000 1.225 908 W CA 1.102 58.299 57.345 -0.247 0.000 1.233 908 W CB 0.085 29.225 29.460 -0.533 0.000 1.122 908 W HN 0.662 nan 8.180 nan 0.000 0.561 909 K N 0.074 120.553 120.400 0.132 0.000 2.103 909 K HA -0.190 4.130 4.320 0.001 0.000 0.207 909 K C 0.971 177.563 176.600 -0.013 0.000 1.048 909 K CA 2.017 58.357 56.287 0.089 0.000 0.930 909 K CB -0.619 31.942 32.500 0.102 0.000 0.716 909 K HN 0.064 nan 8.250 nan 0.000 0.444 910 D N -0.043 120.324 120.400 -0.056 0.000 2.355 910 D HA -0.045 4.596 4.640 0.001 0.000 0.218 910 D C -0.251 175.804 176.300 -0.408 0.000 1.004 910 D CA 0.312 54.237 54.000 -0.124 0.000 0.880 910 D CB -0.049 40.816 40.800 0.107 0.000 0.911 910 D HN 0.144 nan 8.370 nan 0.000 0.528 911 F N 2.245 121.742 119.950 -0.754 0.000 2.335 911 F HA 0.189 4.716 4.527 0.000 0.000 0.365 911 F C -0.299 175.225 175.800 -0.460 0.000 1.122 911 F CA -1.496 55.947 58.000 -0.928 0.000 1.151 911 F CB -0.407 37.932 39.000 -1.101 0.000 1.282 911 F HN -0.149 nan 8.300 nan 0.000 0.513 912 H N 7.502 126.648 119.070 0.127 0.000 2.882 912 H HA 0.286 4.842 4.556 0.001 0.000 0.258 912 H C -0.366 174.901 175.328 -0.102 0.000 1.579 912 H CA -0.253 55.759 56.048 -0.060 0.000 1.340 912 H CB -0.197 29.582 29.762 0.029 0.000 1.645 912 H HN 0.459 nan 8.280 nan 0.000 0.541 913 F N -1.534 118.212 119.950 -0.341 0.000 2.697 913 F HA 0.423 4.950 4.527 0.000 0.000 0.386 913 F C 0.362 176.066 175.800 -0.160 0.000 1.154 913 F CA -1.852 55.977 58.000 -0.286 0.000 1.108 913 F CB 0.809 39.498 39.000 -0.519 0.000 1.429 913 F HN 0.085 nan 8.300 nan 0.000 0.509 914 E N 1.297 121.514 120.200 0.029 0.000 1.944 914 E HA 0.102 4.452 4.350 0.001 0.000 0.272 914 E C -1.047 175.448 176.600 -0.175 0.000 1.195 914 E CA -0.226 56.134 56.400 -0.067 0.000 0.926 914 E CB 0.123 29.846 29.700 0.039 0.000 1.051 914 E HN 0.457 nan 8.360 nan 0.000 0.404 915 K N 5.314 125.481 120.400 -0.389 0.000 2.220 915 K HA 0.233 4.553 4.320 0.001 0.000 0.283 915 K C -0.309 176.179 176.600 -0.186 0.000 1.098 915 K CA -0.088 55.979 56.287 -0.366 0.000 0.928 915 K CB 0.487 32.724 32.500 -0.437 0.000 1.214 915 K HN 0.482 nan 8.250 nan 0.000 0.442 916 I N 5.379 125.883 120.570 -0.110 0.000 2.325 916 I HA 0.180 4.350 4.170 0.001 0.000 0.291 916 I C -2.101 173.952 176.117 -0.106 0.000 1.019 916 I CA -2.591 58.656 61.300 -0.089 0.000 1.302 916 I CB 1.030 38.998 38.000 -0.052 0.000 1.401 916 I HN 0.235 nan 8.210 nan 0.000 0.485 917 P HA -0.047 nan 4.420 nan 0.000 0.268 917 P C -0.481 176.800 177.300 -0.032 0.000 1.205 917 P CA -0.163 62.893 63.100 -0.073 0.000 0.771 917 P CB 0.330 31.999 31.700 -0.052 0.000 0.858 918 F N 3.138 122.989 119.950 -0.165 0.000 2.578 918 F HA 0.142 4.669 4.527 0.001 0.000 0.376 918 F C 0.338 176.089 175.800 -0.081 0.000 1.085 918 F CA 0.369 58.278 58.000 -0.152 0.000 1.260 918 F CB 0.188 39.069 39.000 -0.199 0.000 1.095 918 F HN 0.180 nan 8.300 nan 0.000 0.573 919 D N 8.059 127.973 120.400 -0.809 0.000 2.549 919 D HA 0.352 4.993 4.640 0.001 0.000 0.251 919 D C -2.129 173.663 176.300 -0.848 0.000 1.153 919 D CA -2.463 51.186 54.000 -0.584 0.000 0.861 919 D CB 2.163 42.775 40.800 -0.315 0.000 1.207 919 D HN 0.188 nan 8.370 nan 0.000 0.543 920 P HA -0.132 nan 4.420 nan 0.000 0.217 920 P C 1.005 178.183 177.300 -0.203 0.000 1.148 920 P CA 1.524 64.457 63.100 -0.278 0.000 0.828 920 P CB 0.293 32.100 31.700 0.178 0.000 0.783 921 A N 0.394 123.113 122.820 -0.170 0.000 1.859 921 A HA -0.285 4.035 4.320 0.001 0.000 0.217 921 A C 2.098 179.595 177.584 -0.145 0.000 1.198 921 A CA 1.925 53.897 52.037 -0.107 0.000 0.629 921 A CB -1.414 17.529 19.000 -0.095 0.000 0.830 921 A HN 0.210 nan 8.150 nan 0.000 0.446 922 E N -1.221 118.840 120.200 -0.232 0.000 2.331 922 E HA -0.084 4.266 4.350 0.001 0.000 0.199 922 E C 0.032 176.508 176.600 -0.206 0.000 1.008 922 E CA 0.660 56.935 56.400 -0.208 0.000 0.843 922 E CB -0.233 29.319 29.700 -0.248 0.000 0.761 922 E HN 0.520 nan 8.360 nan 0.000 0.507 923 M N 0.000 119.422 119.600 -0.296 0.000 2.572 923 M HA 0.000 4.480 4.480 0.001 0.000 0.227 923 M CA 0.000 55.132 55.300 -0.280 0.000 0.988 923 M CB 0.000 32.569 32.600 -0.052 0.000 1.302 923 M HN 0.000 nan 8.290 nan 0.000 0.411